REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1jxg_1_A DATA FIRST_RESID 0 DATA SEQUENCE MIDVLLGADD GSLAFVPSEF ScSPGcKIVF KNNAGFPHNI VFDEDSIPSG DATA SEQUENCE VDASKISMSE EDLLNAKGET FEVALSNKGE YSFYCSPHQG AGMVGKVTVN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.220 176.300 -0.133 0.000 1.140 0 M CA 0.000 55.241 55.300 -0.099 0.000 0.988 0 M CB 0.000 32.539 32.600 -0.102 0.000 1.302 1 I N 1.326 121.779 120.570 -0.195 0.000 2.436 1 I HA 0.444 4.614 4.170 0.000 0.000 0.289 1 I C -1.042 174.867 176.117 -0.345 0.000 1.010 1 I CA -0.592 60.534 61.300 -0.289 0.000 1.098 1 I CB 1.812 39.563 38.000 -0.415 0.000 1.266 1 I HN 0.618 nan 8.210 nan 0.000 0.434 2 D N 6.179 126.407 120.400 -0.287 0.000 2.198 2 D HA 0.381 5.021 4.640 0.000 0.000 0.245 2 D C -0.663 175.463 176.300 -0.289 0.000 1.079 2 D CA -0.072 53.778 54.000 -0.249 0.000 0.854 2 D CB 2.684 43.397 40.800 -0.145 0.000 1.148 2 D HN 0.050 nan 8.370 nan 0.000 0.456 3 V N 3.626 123.366 119.914 -0.290 0.000 2.487 3 V HA 0.296 4.416 4.120 0.000 0.000 0.298 3 V C 0.255 176.378 176.094 0.049 0.000 1.028 3 V CA -0.806 61.390 62.300 -0.174 0.000 0.860 3 V CB 1.865 33.502 31.823 -0.311 0.000 0.991 3 V HN 0.347 nan 8.190 nan 0.000 0.427 4 L N 5.394 126.670 121.223 0.088 0.000 2.349 4 L HA 0.449 4.790 4.340 0.000 0.000 0.275 4 L C -0.332 176.608 176.870 0.117 0.000 1.115 4 L CA -0.327 54.575 54.840 0.103 0.000 0.820 4 L CB 0.850 42.949 42.059 0.067 0.000 1.135 4 L HN 0.441 nan 8.230 nan 0.000 0.445 5 L N 3.944 125.208 121.223 0.068 0.000 2.282 5 L HA 0.545 4.885 4.340 0.000 0.000 0.287 5 L C 0.558 177.299 176.870 -0.215 0.000 1.075 5 L CA -0.315 54.404 54.840 -0.201 0.000 0.839 5 L CB 0.452 42.451 42.059 -0.100 0.000 1.219 5 L HN 0.876 nan 8.230 nan 0.000 0.434 6 G N 2.299 110.919 108.800 -0.300 0.000 3.039 6 G HA2 0.092 4.052 3.960 0.000 0.000 0.686 6 G HA3 0.092 4.052 3.960 0.000 0.000 0.686 6 G C -0.304 174.593 174.900 -0.005 0.000 1.066 6 G CA -0.514 44.536 45.100 -0.083 0.000 0.774 6 G HN 0.867 nan 8.290 nan 0.000 0.591 7 A N 1.690 124.506 122.820 -0.008 0.000 2.346 7 A HA 0.608 4.929 4.320 0.000 0.000 0.252 7 A C 1.435 179.032 177.584 0.022 0.000 1.089 7 A CA 0.802 52.848 52.037 0.015 0.000 0.797 7 A CB 0.255 19.261 19.000 0.010 0.000 1.047 7 A HN 0.789 nan 8.150 nan 0.000 0.494 8 D N 0.406 120.822 120.400 0.026 0.000 2.190 8 D HA -0.168 4.472 4.640 0.000 0.000 0.200 8 D C 1.127 177.435 176.300 0.013 0.000 0.992 8 D CA 1.960 55.976 54.000 0.027 0.000 0.854 8 D CB -0.130 40.684 40.800 0.023 0.000 0.936 8 D HN 0.758 nan 8.370 nan 0.000 0.462 9 D N -1.104 119.299 120.400 0.004 0.000 2.349 9 D HA 0.076 4.716 4.640 0.000 0.000 0.224 9 D C 1.490 177.777 176.300 -0.021 0.000 1.029 9 D CA 0.883 54.879 54.000 -0.007 0.000 0.879 9 D CB -0.130 40.666 40.800 -0.006 0.000 0.906 9 D HN 0.245 nan 8.370 nan 0.000 0.528 10 G N -0.525 108.261 108.800 -0.023 0.000 2.175 10 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 10 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 10 G C 0.364 175.229 174.900 -0.059 0.000 0.982 10 G CA 0.158 45.228 45.100 -0.049 0.000 0.641 10 G HN 0.422 nan 8.290 nan 0.000 0.527 11 S N 0.140 115.814 115.700 -0.043 0.000 2.568 11 S HA 0.377 4.847 4.470 0.000 0.000 0.282 11 S C 0.939 175.493 174.600 -0.077 0.000 1.338 11 S CA -0.055 58.114 58.200 -0.052 0.000 1.045 11 S CB 0.762 63.947 63.200 -0.026 0.000 0.873 11 S HN 0.409 nan 8.310 nan 0.000 0.516 12 L N 2.893 124.052 121.223 -0.108 0.000 2.399 12 L HA 0.447 4.787 4.340 0.000 0.000 0.257 12 L C 0.351 177.150 176.870 -0.118 0.000 1.236 12 L CA -0.329 54.411 54.840 -0.166 0.000 1.144 12 L CB -0.833 41.069 42.059 -0.262 0.000 1.379 12 L HN 0.655 nan 8.230 nan 0.000 0.414 13 A N 1.486 124.224 122.820 -0.137 0.000 2.539 13 A HA 0.765 5.085 4.320 0.000 0.000 0.296 13 A C -1.061 176.455 177.584 -0.113 0.000 1.073 13 A CA -0.512 51.494 52.037 -0.051 0.000 0.700 13 A CB 1.018 20.039 19.000 0.035 0.000 1.296 13 A HN 0.230 nan 8.150 nan 0.000 0.405 14 F N 0.660 120.673 119.950 0.105 0.000 2.412 14 F HA 0.493 5.020 4.527 0.000 0.000 0.348 14 F C 0.300 176.201 175.800 0.169 0.000 1.102 14 F CA 0.112 58.230 58.000 0.197 0.000 1.196 14 F CB 1.682 40.930 39.000 0.413 0.000 1.144 14 F HN 0.199 nan 8.300 nan 0.000 0.541 15 V N 5.081 125.172 119.914 0.294 0.000 2.419 15 V HA 0.317 4.437 4.120 0.000 0.000 0.287 15 V C -2.172 173.991 176.094 0.115 0.000 1.017 15 V CA -1.726 60.683 62.300 0.181 0.000 0.844 15 V CB 1.342 33.224 31.823 0.098 0.000 1.011 15 V HN 0.532 nan 8.190 nan 0.000 0.429 16 P HA 0.237 nan 4.420 nan 0.000 0.276 16 P C 0.583 178.143 177.300 0.434 0.000 1.252 16 P CA -0.235 62.989 63.100 0.206 0.000 0.802 16 P CB 1.557 33.352 31.700 0.159 0.000 1.035 17 S N -0.687 115.255 115.700 0.403 0.000 2.475 17 S HA 0.115 4.585 4.470 0.000 0.000 0.224 17 S C 0.401 175.157 174.600 0.260 0.000 1.042 17 S CA 0.030 58.466 58.200 0.393 0.000 0.935 17 S CB -0.112 63.238 63.200 0.249 0.000 0.801 17 S HN 0.503 nan 8.310 nan 0.000 0.509 18 E N 0.765 121.114 120.200 0.249 0.000 2.224 18 E HA 0.620 4.970 4.350 0.000 0.000 0.265 18 E C -1.503 175.231 176.600 0.223 0.000 0.878 18 E CA -0.780 55.655 56.400 0.058 0.000 0.759 18 E CB 1.864 31.573 29.700 0.015 0.000 1.164 18 E HN 0.530 nan 8.360 nan 0.000 0.414 19 F N -1.255 118.751 119.950 0.094 0.000 2.711 19 F HA 0.686 5.213 4.527 0.000 0.000 0.313 19 F C -0.732 175.109 175.800 0.068 0.000 1.141 19 F CA -1.016 57.025 58.000 0.069 0.000 0.941 19 F CB 1.343 40.377 39.000 0.056 0.000 1.349 19 F HN 0.090 nan 8.300 nan 0.000 0.464 20 S N 0.142 116.001 115.700 0.265 0.000 2.548 20 S HA 0.868 5.338 4.470 0.000 0.000 0.286 20 S C -0.826 173.869 174.600 0.158 0.000 1.098 20 S CA -0.413 57.875 58.200 0.147 0.000 0.930 20 S CB 1.634 64.890 63.200 0.095 0.000 1.070 20 S HN 1.158 nan 8.310 nan 0.000 0.480 21 c N 0.319 118.986 118.600 0.113 0.000 3.213 21 c HA 0.924 5.494 4.570 0.000 0.000 0.378 21 c C -0.406 173.715 174.090 0.053 0.000 2.095 21 c CA -0.758 55.619 56.329 0.079 0.000 1.161 21 c CB 0.826 43.386 42.510 0.084 0.000 2.466 21 c HN 0.703 nan 8.230 nan 0.000 0.426 22 S N 0.256 115.975 115.700 0.033 0.000 2.704 22 S HA 0.793 5.263 4.470 0.000 0.000 0.296 22 S C -3.145 171.464 174.600 0.015 0.000 1.138 22 S CA -0.549 57.667 58.200 0.027 0.000 0.875 22 S CB 1.503 64.715 63.200 0.020 0.000 1.151 22 S HN 0.730 nan 8.310 nan 0.000 0.500 23 P HA 0.253 nan 4.420 nan 0.000 0.262 23 P C 0.786 178.082 177.300 -0.007 0.000 1.182 23 P CA 1.202 64.308 63.100 0.009 0.000 0.761 23 P CB 0.083 31.793 31.700 0.016 0.000 0.795 24 G N 1.904 110.691 108.800 -0.021 0.000 2.195 24 G HA2 -0.257 3.703 3.960 0.000 0.000 0.224 24 G HA3 -0.257 3.703 3.960 0.000 0.000 0.224 24 G C 0.444 175.318 174.900 -0.043 0.000 0.990 24 G CA -0.241 44.840 45.100 -0.031 0.000 0.639 24 G HN 0.792 nan 8.290 nan 0.000 0.514 25 c N 2.241 120.815 118.600 -0.044 0.000 2.437 25 c HA 0.449 5.019 4.570 0.000 0.000 0.399 25 c C 0.908 174.954 174.090 -0.072 0.000 1.478 25 c CA 0.444 56.745 56.329 -0.047 0.000 1.538 25 c CB -0.747 41.741 42.510 -0.036 0.000 2.506 25 c HN 0.401 nan 8.230 nan 0.000 0.603 26 K N 5.877 126.231 120.400 -0.076 0.000 2.292 26 K HA 0.696 5.016 4.320 0.000 0.000 0.257 26 K C -0.901 175.621 176.600 -0.131 0.000 0.940 26 K CA -0.300 55.927 56.287 -0.100 0.000 0.811 26 K CB 1.486 33.930 32.500 -0.093 0.000 1.120 26 K HN 0.630 nan 8.250 nan 0.000 0.428 27 I N 2.286 122.759 120.570 -0.162 0.000 2.465 27 I HA 0.296 4.467 4.170 0.000 0.000 0.291 27 I C -0.744 175.196 176.117 -0.296 0.000 1.014 27 I CA -1.218 59.907 61.300 -0.291 0.000 1.093 27 I CB 2.139 39.929 38.000 -0.351 0.000 1.267 27 I HN 0.153 nan 8.210 nan 0.000 0.431 28 V N 6.361 126.077 119.914 -0.329 0.000 2.350 28 V HA 0.376 4.496 4.120 0.000 0.000 0.285 28 V C -0.516 175.462 176.094 -0.194 0.000 1.014 28 V CA -0.478 61.712 62.300 -0.182 0.000 0.831 28 V CB 0.903 32.660 31.823 -0.109 0.000 1.000 28 V HN 0.377 nan 8.190 nan 0.000 0.433 29 F N 4.080 124.057 119.950 0.044 0.000 2.411 29 F HA 0.566 5.093 4.527 0.000 0.000 0.350 29 F C 0.383 176.241 175.800 0.097 0.000 1.114 29 F CA -0.328 57.735 58.000 0.105 0.000 1.135 29 F CB 1.259 40.382 39.000 0.205 0.000 1.120 29 F HN 0.385 nan 8.300 nan 0.000 0.495 30 K N 2.902 123.440 120.400 0.230 0.000 2.426 30 K HA 0.359 4.679 4.320 0.000 0.000 0.254 30 K C -0.861 175.825 176.600 0.145 0.000 0.936 30 K CA -0.804 55.571 56.287 0.146 0.000 0.801 30 K CB 0.894 33.438 32.500 0.073 0.000 1.139 30 K HN 0.406 nan 8.250 nan 0.000 0.424 31 N N 2.762 121.531 118.700 0.115 0.000 2.447 31 N HA -0.015 4.725 4.740 0.000 0.000 0.263 31 N C -0.302 175.303 175.510 0.159 0.000 1.226 31 N CA 0.313 53.450 53.050 0.144 0.000 0.906 31 N CB 0.954 39.400 38.487 -0.069 0.000 1.060 31 N HN 0.807 nan 8.380 nan 0.000 0.468 32 N N 1.786 120.665 118.700 0.299 0.000 2.672 32 N HA 0.333 5.073 4.740 0.000 0.000 0.229 32 N C -1.235 174.506 175.510 0.386 0.000 1.043 32 N CA 0.338 53.544 53.050 0.261 0.000 0.932 32 N CB 0.526 39.104 38.487 0.153 0.000 1.500 32 N HN 0.507 nan 8.380 nan 0.000 0.445 33 A N -2.018 121.028 122.820 0.377 0.000 2.594 33 A HA 0.571 4.891 4.320 0.000 0.000 0.296 33 A C 0.377 177.994 177.584 0.054 0.000 1.061 33 A CA -0.153 51.958 52.037 0.124 0.000 0.689 33 A CB 0.617 19.645 19.000 0.047 0.000 1.280 33 A HN 0.799 nan 8.150 nan 0.000 0.406 34 G N -0.073 108.513 108.800 -0.357 0.000 2.162 34 G HA2 -0.111 3.849 3.960 0.000 0.000 0.260 34 G HA3 -0.111 3.849 3.960 0.000 0.000 0.260 34 G C 0.165 174.754 174.900 -0.519 0.000 0.976 34 G CA 0.727 45.638 45.100 -0.316 0.000 0.655 34 G HN 2.033 nan 8.290 nan 0.000 0.533 35 F N 0.110 119.843 119.950 -0.362 0.000 2.480 35 F HA 0.663 5.190 4.527 0.000 0.000 0.319 35 F C -1.212 174.426 175.800 -0.269 0.000 1.230 35 F CA -2.762 54.884 58.000 -0.590 0.000 1.285 35 F CB -1.018 37.854 39.000 -0.212 0.000 1.208 35 F HN -0.022 nan 8.300 nan 0.000 0.579 36 P HA 0.182 nan 4.420 nan 0.000 0.269 36 P C -0.932 176.248 177.300 -0.199 0.000 1.209 36 P CA 0.265 63.368 63.100 0.005 0.000 0.776 36 P CB 0.416 32.111 31.700 -0.009 0.000 0.876 37 H N 0.969 120.111 119.070 0.120 0.000 2.946 37 H HA 0.488 5.044 4.556 0.000 0.000 0.365 37 H C 0.031 175.333 175.328 -0.045 0.000 1.197 37 H CA -0.459 55.613 56.048 0.041 0.000 1.131 37 H CB 2.126 31.922 29.762 0.057 0.000 1.849 37 H HN 0.501 nan 8.280 nan 0.000 0.555 38 N N 0.115 118.848 118.700 0.056 0.000 3.157 38 N HA 0.428 5.168 4.740 0.000 0.000 0.291 38 N C -1.524 173.903 175.510 -0.139 0.000 1.515 38 N CA -0.672 52.320 53.050 -0.097 0.000 0.807 38 N CB 1.188 39.577 38.487 -0.164 0.000 1.672 38 N HN 0.349 nan 8.380 nan 0.000 0.592 39 I N -0.063 120.307 120.570 -0.334 0.000 2.500 39 I HA 0.434 4.604 4.170 0.000 0.000 0.286 39 I C -1.092 174.748 176.117 -0.462 0.000 1.063 39 I CA -0.612 60.440 61.300 -0.414 0.000 1.062 39 I CB 1.968 39.553 38.000 -0.693 0.000 1.223 39 I HN 0.358 nan 8.210 nan 0.000 0.435 40 V N 6.056 125.629 119.914 -0.568 0.000 2.604 40 V HA 0.524 4.644 4.120 0.000 0.000 0.305 40 V C -0.832 174.947 176.094 -0.525 0.000 1.043 40 V CA -0.686 61.296 62.300 -0.530 0.000 0.888 40 V CB 1.886 33.237 31.823 -0.787 0.000 0.995 40 V HN 0.354 nan 8.190 nan 0.000 0.429 41 F N 1.837 121.732 119.950 -0.091 0.000 2.467 41 F HA 0.512 5.039 4.527 0.000 0.000 0.336 41 F C 0.330 176.194 175.800 0.107 0.000 1.123 41 F CA -0.760 57.289 58.000 0.082 0.000 0.964 41 F CB 1.386 40.481 39.000 0.160 0.000 1.136 41 F HN 0.404 nan 8.300 nan 0.000 0.447 42 D N 1.857 122.465 120.400 0.347 0.000 2.302 42 D HA 0.059 4.699 4.640 0.000 0.000 0.248 42 D C 1.204 177.619 176.300 0.192 0.000 1.094 42 D CA -0.044 54.109 54.000 0.255 0.000 0.897 42 D CB 1.437 42.382 40.800 0.242 0.000 1.200 42 D HN 0.642 nan 8.370 nan 0.000 0.429 43 E N 1.288 121.567 120.200 0.131 0.000 2.118 43 E HA -0.222 4.128 4.350 0.000 0.000 0.195 43 E C 0.995 177.629 176.600 0.057 0.000 0.992 43 E CA 1.476 57.926 56.400 0.083 0.000 0.804 43 E CB 0.101 29.837 29.700 0.059 0.000 0.741 43 E HN 0.484 nan 8.360 nan 0.000 0.458 44 D N -1.072 119.364 120.400 0.060 0.000 2.363 44 D HA -0.019 4.621 4.640 0.000 0.000 0.226 44 D C 0.552 176.871 176.300 0.031 0.000 1.020 44 D CA 0.379 54.399 54.000 0.034 0.000 0.892 44 D CB 0.103 40.920 40.800 0.029 0.000 0.900 44 D HN 0.041 nan 8.370 nan 0.000 0.531 45 S N -0.105 115.632 115.700 0.063 0.000 2.754 45 S HA 0.294 4.764 4.470 0.000 0.000 0.247 45 S C 0.607 175.244 174.600 0.061 0.000 1.031 45 S CA -0.751 57.487 58.200 0.064 0.000 1.014 45 S CB 0.151 63.413 63.200 0.104 0.000 0.918 45 S HN 0.466 nan 8.310 nan 0.000 0.519 46 I N -2.316 118.250 120.570 -0.007 0.000 3.145 46 I HA 0.717 4.887 4.170 0.000 0.000 0.313 46 I C -3.206 172.754 176.117 -0.262 0.000 1.122 46 I CA -3.157 58.029 61.300 -0.191 0.000 0.987 46 I CB 1.084 39.014 38.000 -0.118 0.000 1.236 46 I HN -0.275 nan 8.210 nan 0.000 0.453 47 P HA 0.117 nan 4.420 nan 0.000 0.269 47 P C -0.572 176.635 177.300 -0.155 0.000 1.215 47 P CA 0.013 62.948 63.100 -0.275 0.000 0.780 47 P CB 0.490 31.994 31.700 -0.327 0.000 0.898 48 S N 1.147 116.790 115.700 -0.094 0.000 2.558 48 S HA 0.294 4.765 4.470 0.000 0.000 0.293 48 S C 1.521 176.094 174.600 -0.045 0.000 1.292 48 S CA 1.121 59.288 58.200 -0.055 0.000 1.063 48 S CB -0.590 62.587 63.200 -0.038 0.000 0.831 48 S HN 0.924 nan 8.310 nan 0.000 0.499 49 G N 1.550 110.333 108.800 -0.028 0.000 2.179 49 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 49 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 49 G C 0.041 174.934 174.900 -0.012 0.000 0.977 49 G CA 0.037 45.128 45.100 -0.016 0.000 0.641 49 G HN 0.731 nan 8.290 nan 0.000 0.533 50 V N 1.375 121.276 119.914 -0.022 0.000 2.407 50 V HA 0.448 4.568 4.120 0.000 0.000 0.278 50 V C 0.191 176.287 176.094 0.003 0.000 1.037 50 V CA -0.756 61.542 62.300 -0.004 0.000 0.900 50 V CB 1.802 33.620 31.823 -0.008 0.000 0.983 50 V HN 0.311 nan 8.190 nan 0.000 0.459 51 D N 3.918 124.324 120.400 0.010 0.000 2.352 51 D HA 0.300 4.940 4.640 0.000 0.000 0.245 51 D C 0.943 177.256 176.300 0.021 0.000 1.224 51 D CA 0.231 54.241 54.000 0.016 0.000 0.879 51 D CB 1.790 42.598 40.800 0.014 0.000 1.057 51 D HN 0.607 nan 8.370 nan 0.000 0.491 52 A N 3.157 126.000 122.820 0.038 0.000 1.972 52 A HA -0.173 4.147 4.320 0.000 0.000 0.219 52 A C 2.127 179.755 177.584 0.074 0.000 1.169 52 A CA 1.747 53.823 52.037 0.064 0.000 0.635 52 A CB -0.454 18.611 19.000 0.108 0.000 0.810 52 A HN 0.615 nan 8.150 nan 0.000 0.446 53 S N -0.651 115.086 115.700 0.062 0.000 2.474 53 S HA -0.078 4.392 4.470 0.000 0.000 0.235 53 S C 1.527 176.169 174.600 0.070 0.000 0.997 53 S CA 1.189 59.428 58.200 0.067 0.000 0.949 53 S CB -0.136 63.094 63.200 0.050 0.000 0.766 53 S HN 0.447 nan 8.310 nan 0.000 0.517 54 K N 1.252 121.681 120.400 0.048 0.000 2.400 54 K HA 0.310 4.630 4.320 0.000 0.000 0.194 54 K C 1.699 178.319 176.600 0.033 0.000 1.033 54 K CA 0.675 56.983 56.287 0.036 0.000 1.021 54 K CB -0.103 32.404 32.500 0.011 0.000 0.808 54 K HN 0.808 nan 8.250 nan 0.000 0.505 55 I N -3.740 116.849 120.570 0.032 0.000 4.227 55 I HA 0.226 4.396 4.170 0.000 0.000 0.334 55 I C 0.576 176.867 176.117 0.290 0.000 1.341 55 I CA -0.379 60.922 61.300 0.003 0.000 1.123 55 I CB 0.777 38.590 38.000 -0.311 0.000 1.097 55 I HN -0.226 nan 8.210 nan 0.000 0.399 56 S N 1.395 117.287 115.700 0.321 0.000 2.549 56 S HA 0.641 5.111 4.470 0.000 0.000 0.297 56 S C -0.160 174.527 174.600 0.146 0.000 1.115 56 S CA -0.679 57.739 58.200 0.363 0.000 1.059 56 S CB 1.217 64.584 63.200 0.279 0.000 1.046 56 S HN 0.214 nan 8.310 nan 0.000 0.506 57 M N 3.119 122.575 119.600 -0.241 0.000 2.241 57 M HA 0.222 4.702 4.480 0.000 0.000 0.335 57 M C 0.613 176.818 176.300 -0.158 0.000 1.122 57 M CA -0.369 54.704 55.300 -0.377 0.000 1.164 57 M CB 0.874 33.083 32.600 -0.653 0.000 1.459 57 M HN 0.792 nan 8.290 nan 0.000 0.461 58 S N 0.474 116.112 115.700 -0.104 0.000 2.576 58 S HA 0.034 4.504 4.470 0.000 0.000 0.276 58 S C 0.892 175.445 174.600 -0.078 0.000 1.339 58 S CA -0.765 57.400 58.200 -0.058 0.000 1.039 58 S CB 1.160 64.343 63.200 -0.029 0.000 0.902 58 S HN 0.800 nan 8.310 nan 0.000 0.516 59 E N 1.798 121.971 120.200 -0.045 0.000 2.209 59 E HA -0.244 4.106 4.350 0.000 0.000 0.196 59 E C 1.196 177.774 176.600 -0.036 0.000 0.993 59 E CA 1.773 58.152 56.400 -0.035 0.000 0.819 59 E CB -0.152 29.560 29.700 0.020 0.000 0.745 59 E HN 0.919 nan 8.360 nan 0.000 0.477 60 E N 0.556 120.738 120.200 -0.031 0.000 2.358 60 E HA 0.009 4.359 4.350 0.000 0.000 0.195 60 E C 0.053 176.629 176.600 -0.040 0.000 1.010 60 E CA 0.481 56.864 56.400 -0.028 0.000 0.856 60 E CB 0.061 29.751 29.700 -0.016 0.000 0.795 60 E HN 0.089 nan 8.360 nan 0.000 0.504 61 D N 0.474 120.837 120.400 -0.061 0.000 2.229 61 D HA 0.472 5.112 4.640 0.000 0.000 0.249 61 D C -0.368 175.880 176.300 -0.087 0.000 1.027 61 D CA -0.331 53.628 54.000 -0.069 0.000 0.923 61 D CB 1.507 42.258 40.800 -0.080 0.000 1.174 61 D HN -0.018 nan 8.370 nan 0.000 0.443 62 L N 0.522 121.705 121.223 -0.067 0.000 2.424 62 L HA 0.424 4.764 4.340 0.000 0.000 0.258 62 L C -0.751 176.094 176.870 -0.042 0.000 0.995 62 L CA -0.917 53.889 54.840 -0.058 0.000 0.821 62 L CB 2.066 44.100 42.059 -0.042 0.000 1.383 62 L HN 0.071 nan 8.230 nan 0.000 0.410 63 L N 2.380 123.589 121.223 -0.023 0.000 2.260 63 L HA 0.357 4.697 4.340 0.000 0.000 0.289 63 L C 0.568 177.421 176.870 -0.029 0.000 1.057 63 L CA -0.358 54.472 54.840 -0.016 0.000 0.811 63 L CB 0.829 42.899 42.059 0.019 0.000 1.184 63 L HN 0.621 nan 8.230 nan 0.000 0.429 64 N N 2.098 120.763 118.700 -0.060 0.000 2.356 64 N HA 0.152 4.893 4.740 0.000 0.000 0.178 64 N C 0.198 175.601 175.510 -0.177 0.000 1.075 64 N CA 0.178 53.202 53.050 -0.044 0.000 0.889 64 N CB 1.022 39.501 38.487 -0.013 0.000 0.999 64 N HN 0.642 nan 8.380 nan 0.000 0.464 65 A N 0.273 122.866 122.820 -0.377 0.000 2.454 65 A HA 0.377 4.697 4.320 0.000 0.000 0.302 65 A C -0.112 176.967 177.584 -0.842 0.000 1.079 65 A CA -0.678 51.004 52.037 -0.593 0.000 0.731 65 A CB 1.858 20.709 19.000 -0.247 0.000 1.299 65 A HN -0.031 nan 8.150 nan 0.000 0.413 66 K N 0.171 119.991 120.400 -0.966 0.000 2.524 66 K HA 0.254 4.574 4.320 0.000 0.000 0.279 66 K C 1.282 177.735 176.600 -0.245 0.000 0.993 66 K CA 1.798 57.769 56.287 -0.526 0.000 1.030 66 K CB 0.012 32.439 32.500 -0.123 0.000 0.891 66 K HN 1.837 nan 8.250 nan 0.000 0.488 67 G N 2.686 111.406 108.800 -0.134 0.000 2.225 67 G HA2 -0.273 3.687 3.960 0.000 0.000 0.254 67 G HA3 -0.273 3.687 3.960 0.000 0.000 0.254 67 G C -0.128 174.745 174.900 -0.045 0.000 0.988 67 G CA 0.281 45.346 45.100 -0.059 0.000 0.625 67 G HN 0.702 nan 8.290 nan 0.000 0.527 68 E N 1.390 121.542 120.200 -0.080 0.000 2.398 68 E HA 0.461 4.811 4.350 0.000 0.000 0.263 68 E C 0.703 177.329 176.600 0.043 0.000 1.046 68 E CA 0.825 57.209 56.400 -0.027 0.000 0.908 68 E CB 0.619 30.286 29.700 -0.054 0.000 0.963 68 E HN 0.494 nan 8.360 nan 0.000 0.431 69 T N -0.469 114.135 114.554 0.084 0.000 2.907 69 T HA 0.613 4.963 4.350 0.000 0.000 0.292 69 T C -1.046 173.803 174.700 0.248 0.000 1.043 69 T CA -0.849 61.341 62.100 0.150 0.000 1.003 69 T CB 1.009 69.933 68.868 0.093 0.000 1.084 69 T HN 0.337 nan 8.240 nan 0.000 0.483 70 F N 0.883 120.913 119.950 0.133 0.000 2.557 70 F HA 0.635 5.162 4.527 0.000 0.000 0.316 70 F C -0.571 175.359 175.800 0.217 0.000 1.141 70 F CA -0.926 57.155 58.000 0.136 0.000 0.922 70 F CB 1.988 41.049 39.000 0.102 0.000 1.194 70 F HN 0.911 nan 8.300 nan 0.000 0.443 71 E N 4.597 124.525 120.200 -0.453 0.000 2.191 71 E HA 0.723 5.073 4.350 0.000 0.000 0.274 71 E C -1.813 174.479 176.600 -0.513 0.000 0.948 71 E CA -0.754 55.450 56.400 -0.326 0.000 0.802 71 E CB 1.885 31.462 29.700 -0.206 0.000 1.137 71 E HN 0.525 nan 8.360 nan 0.000 0.397 72 V N 2.267 122.042 119.914 -0.232 0.000 2.709 72 V HA 0.745 4.865 4.120 0.000 0.000 0.308 72 V C -0.797 175.210 176.094 -0.145 0.000 1.062 72 V CA -0.698 61.499 62.300 -0.171 0.000 0.901 72 V CB 1.698 33.561 31.823 0.067 0.000 1.003 72 V HN 0.800 nan 8.190 nan 0.000 0.425 73 A N 5.304 128.032 122.820 -0.153 0.000 2.356 73 A HA 0.925 5.245 4.320 0.000 0.000 0.310 73 A C -1.162 176.330 177.584 -0.155 0.000 1.075 73 A CA -0.483 51.475 52.037 -0.133 0.000 0.746 73 A CB 1.063 20.001 19.000 -0.104 0.000 1.221 73 A HN 0.757 nan 8.150 nan 0.000 0.443 74 L N 1.707 122.830 121.223 -0.167 0.000 2.334 74 L HA 0.605 4.945 4.340 0.000 0.000 0.273 74 L C 0.658 177.475 176.870 -0.089 0.000 1.013 74 L CA -0.542 54.177 54.840 -0.203 0.000 0.816 74 L CB 2.283 44.093 42.059 -0.416 0.000 1.278 74 L HN 0.810 nan 8.230 nan 0.000 0.431 75 S N -0.256 115.433 115.700 -0.019 0.000 3.249 75 S HA 0.121 4.591 4.470 0.000 0.000 0.237 75 S C 0.210 174.855 174.600 0.075 0.000 1.007 75 S CA -0.315 57.897 58.200 0.020 0.000 0.811 75 S CB 0.146 63.354 63.200 0.013 0.000 0.832 75 S HN 0.669 nan 8.310 nan 0.000 0.573 76 N N 2.935 121.712 118.700 0.128 0.000 2.412 76 N HA 0.128 4.868 4.740 0.000 0.000 0.254 76 N C -0.367 175.252 175.510 0.182 0.000 1.232 76 N CA 0.538 53.665 53.050 0.128 0.000 0.880 76 N CB 0.242 38.788 38.487 0.098 0.000 1.076 76 N HN 0.279 nan 8.380 nan 0.000 0.458 77 K N 1.240 121.704 120.400 0.106 0.000 2.258 77 K HA 0.511 4.831 4.320 0.000 0.000 0.264 77 K C 0.685 177.336 176.600 0.086 0.000 1.007 77 K CA -0.101 56.252 56.287 0.110 0.000 0.941 77 K CB 0.536 33.072 32.500 0.060 0.000 0.966 77 K HN 0.759 nan 8.250 nan 0.000 0.480 78 G N 1.121 109.988 108.800 0.111 0.000 2.346 78 G HA2 -0.082 3.878 3.960 0.000 0.000 0.294 78 G HA3 -0.082 3.878 3.960 0.000 0.000 0.294 78 G C -1.639 173.307 174.900 0.077 0.000 1.294 78 G CA -0.954 44.159 45.100 0.021 0.000 0.962 78 G HN 0.513 nan 8.290 nan 0.000 0.508 79 E N -0.321 119.869 120.200 -0.017 0.000 2.197 79 E HA 0.526 4.876 4.350 0.000 0.000 0.281 79 E C -1.394 175.219 176.600 0.022 0.000 0.995 79 E CA -0.364 56.075 56.400 0.065 0.000 0.808 79 E CB 1.523 31.234 29.700 0.019 0.000 1.093 79 E HN 0.367 nan 8.360 nan 0.000 0.394 80 Y N 0.900 121.261 120.300 0.102 0.000 2.376 80 Y HA 0.212 4.762 4.550 0.000 0.000 0.326 80 Y C 0.011 176.069 175.900 0.264 0.000 0.970 80 Y CA -0.681 57.563 58.100 0.241 0.000 1.248 80 Y CB 1.560 40.228 38.460 0.347 0.000 1.117 80 Y HN 0.303 nan 8.280 nan 0.000 0.476 81 S N 4.761 120.634 115.700 0.290 0.000 2.562 81 S HA 0.682 5.152 4.470 0.000 0.000 0.275 81 S C -0.648 174.008 174.600 0.093 0.000 1.281 81 S CA -0.511 57.727 58.200 0.063 0.000 1.045 81 S CB 0.216 63.419 63.200 0.006 0.000 0.962 81 S HN 0.517 nan 8.310 nan 0.000 0.503 82 F N 0.398 120.229 119.950 -0.199 0.000 2.692 82 F HA 0.896 5.423 4.527 0.000 0.000 0.320 82 F C -0.984 174.695 175.800 -0.202 0.000 1.123 82 F CA -1.569 56.118 58.000 -0.521 0.000 0.961 82 F CB 0.963 39.153 39.000 -1.350 0.000 1.383 82 F HN 0.618 nan 8.300 nan 0.000 0.483 83 Y N -1.269 118.999 120.300 -0.053 0.000 2.713 83 Y HA 0.567 5.117 4.550 0.000 0.000 0.335 83 Y C -1.463 174.609 175.900 0.285 0.000 1.222 83 Y CA -2.345 55.841 58.100 0.144 0.000 1.061 83 Y CB 0.542 39.034 38.460 0.054 0.000 1.314 83 Y HN 1.055 nan 8.280 nan 0.000 0.453 84 C N 1.954 121.551 119.300 0.494 0.000 2.347 84 C HA 0.493 4.953 4.460 0.000 0.000 0.353 84 C C 1.785 176.938 174.990 0.273 0.000 1.273 84 C CA 0.734 59.902 59.018 0.249 0.000 1.861 84 C CB 0.275 28.120 27.740 0.174 0.000 2.420 84 C HN 1.033 nan 8.230 nan 0.000 0.542 85 S N 5.083 120.862 115.700 0.132 0.000 2.355 85 S HA -0.016 4.454 4.470 0.000 0.000 0.222 85 S C -0.336 174.309 174.600 0.074 0.000 1.031 85 S CA 1.922 60.247 58.200 0.208 0.000 0.993 85 S CB -0.578 62.705 63.200 0.138 0.000 0.859 85 S HN 0.884 nan 8.310 nan 0.000 0.453 86 P HA -0.021 nan 4.420 nan 0.000 0.221 86 P C 0.051 177.232 177.300 -0.200 0.000 1.150 86 P CA 1.305 64.269 63.100 -0.226 0.000 0.800 86 P CB -0.314 31.100 31.700 -0.476 0.000 0.787 87 H N -1.772 117.363 119.070 0.108 0.000 2.672 87 H HA 0.219 4.776 4.556 0.000 0.000 0.277 87 H C 2.089 177.476 175.328 0.097 0.000 1.074 87 H CA -0.255 55.847 56.048 0.091 0.000 1.173 87 H CB 0.305 30.128 29.762 0.101 0.000 1.558 87 H HN 0.087 nan 8.280 nan 0.000 0.539 88 Q N 0.944 120.866 119.800 0.203 0.000 2.096 88 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 88 Q C 2.253 178.293 176.000 0.066 0.000 0.982 88 Q CA 1.612 57.499 55.803 0.139 0.000 0.850 88 Q CB -0.148 28.614 28.738 0.039 0.000 0.901 88 Q HN 0.593 nan 8.270 nan 0.000 0.422 89 G N -0.608 108.226 108.800 0.057 0.000 2.598 89 G HA2 -0.035 3.925 3.960 0.000 0.000 0.215 89 G HA3 -0.035 3.925 3.960 0.000 0.000 0.215 89 G C 1.008 175.935 174.900 0.046 0.000 1.131 89 G CA 0.562 45.682 45.100 0.033 0.000 0.785 89 G HN 0.418 nan 8.290 nan 0.000 0.539 90 A N -0.500 122.368 122.820 0.080 0.000 2.345 90 A HA 0.524 4.844 4.320 0.000 0.000 0.225 90 A C 1.829 179.443 177.584 0.051 0.000 1.243 90 A CA 1.007 53.079 52.037 0.059 0.000 0.875 90 A CB -0.275 18.762 19.000 0.062 0.000 0.929 90 A HN 1.404 nan 8.150 nan 0.000 0.502 91 G N -0.925 107.912 108.800 0.061 0.000 2.143 91 G HA2 -0.278 3.682 3.960 0.000 0.000 0.249 91 G HA3 -0.278 3.682 3.960 0.000 0.000 0.249 91 G C 0.302 175.264 174.900 0.103 0.000 0.981 91 G CA 0.349 45.485 45.100 0.060 0.000 0.665 91 G HN 0.633 nan 8.290 nan 0.000 0.528 92 M N 1.478 121.164 119.600 0.144 0.000 3.042 92 M HA 0.499 4.979 4.480 0.000 0.000 0.283 92 M C 0.471 177.023 176.300 0.421 0.000 1.473 92 M CA -0.170 55.250 55.300 0.199 0.000 1.583 92 M CB -0.059 32.600 32.600 0.097 0.000 1.221 92 M HN 0.670 nan 8.290 nan 0.000 0.518 93 V N 0.896 121.043 119.914 0.389 0.000 3.181 93 V HA 1.116 5.236 4.120 0.000 0.000 0.308 93 V C -0.471 175.535 176.094 -0.146 0.000 1.214 93 V CA -0.361 62.040 62.300 0.169 0.000 1.053 93 V CB 1.592 33.427 31.823 0.020 0.000 1.069 93 V HN 0.651 nan 8.190 nan 0.000 0.441 94 G N 0.568 108.852 108.800 -0.860 0.000 2.600 94 G HA2 0.710 4.671 3.960 0.000 0.000 0.293 94 G HA3 0.710 4.671 3.960 0.000 0.000 0.293 94 G C -1.870 172.210 174.900 -1.366 0.000 1.408 94 G CA -0.649 43.752 45.100 -1.165 0.000 0.782 94 G HN 1.057 nan 8.290 nan 0.000 0.482 95 K N -0.631 119.264 120.400 -0.842 0.000 2.550 95 K HA 0.564 4.884 4.320 0.000 0.000 0.252 95 K C -1.933 174.478 176.600 -0.315 0.000 0.943 95 K CA -0.692 55.339 56.287 -0.426 0.000 0.806 95 K CB 2.754 35.115 32.500 -0.233 0.000 1.289 95 K HN 0.670 nan 8.250 nan 0.000 0.435 96 V N 3.447 123.306 119.914 -0.091 0.000 2.459 96 V HA 0.553 4.673 4.120 0.000 0.000 0.295 96 V C -1.126 174.978 176.094 0.015 0.000 1.029 96 V CA 0.012 62.130 62.300 -0.304 0.000 0.874 96 V CB 1.789 33.413 31.823 -0.332 0.000 0.985 96 V HN 0.861 nan 8.190 nan 0.000 0.438 97 T N 6.465 121.013 114.554 -0.009 0.000 2.758 97 T HA 0.491 4.841 4.350 0.000 0.000 0.285 97 T C -0.450 174.310 174.700 0.100 0.000 0.981 97 T CA -0.226 61.927 62.100 0.088 0.000 0.965 97 T CB 1.262 70.158 68.868 0.048 0.000 0.927 97 T HN 0.541 nan 8.240 nan 0.000 0.448 98 V N 5.993 126.002 119.914 0.159 0.000 2.350 98 V HA 0.386 4.506 4.120 0.000 0.000 0.276 98 V C 0.223 176.376 176.094 0.099 0.000 1.028 98 V CA -0.842 61.530 62.300 0.120 0.000 0.860 98 V CB 0.808 32.730 31.823 0.164 0.000 0.990 98 V HN 0.771 nan 8.190 nan 0.000 0.453 99 N N 0.000 118.740 118.700 0.067 0.000 1.763 99 N HA 0.000 4.740 4.740 0.000 0.000 0.220 99 N CA 0.000 53.081 53.050 0.051 0.000 0.885 99 N CB 0.000 38.512 38.487 0.042 0.000 1.341 99 N HN 0.000 nan 8.380 nan 0.000 0.667